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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 20-Apr-2026 | /Marcus_Theory/EnT Z_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP | -540.070776517; Eh | |||
![]() | 20-Apr-2026 | /Marcus_Theory/EnT Z | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -540.137886355; Eh | |||
![]() | 20-Apr-2026 | /Radical_Abstractions/HAT/Amino_Radical add2_N | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP | -787.229660568; Eh | |||
![]() | 20-Apr-2026 | /Radical_Abstractions/HAT/Amino_Radical add1_N | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP | -787.220283455; Eh | |||
![]() | 20-Apr-2026 | /Radical_Abstractions/HAT/Amino_Radical TS_HAT1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization TS | UwB97XD | DEF2SVP | -787.217983353; Eh | |||
![]() | 20-Apr-2026 | /Radical_Abstractions/HAT/Amino_Radical A2 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -292.123642850; Eh | |||
![]() | 20-Apr-2026 | /Radical_Abstractions/HAT/Boryl_Radical B1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP | -318.102340654; Eh | |||
![]() | 20-Apr-2026 | /Radical_Abstractions/HAT/Amino_Radical A1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | UwB97XD | DEF2SVP | -291.470593043; Eh | |||
![]() | 20-Apr-2026 | /Radical_Abstractions/HAT/Amino_Radical S1 | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Geometry optimization Minimum | RwB97XD | DEF2SVP | -495.747288568; Eh | |||
![]() | 20-Apr-2026 | /Marcus_Theory/EnT/Landa_P Z3_T | Funes, Ignacio | Gaussian; 16; ES64L-G16RevC.02 | Single point Structure | RwB97XD; UwB97XD | DEF2SVP | -540.011753; Eh |
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Subject
- 12381 Density functional calculations
- 6967 Radicals
- 6799 Ab initio calculations
- 6766 Aromaticity
- 6620 Magnetic properties
- 6348 Electric Field
- 6348 Magnetoelectricity
- 4188 2D Covalent Organic Frameworks
- 3145 Homogeneous catalysis
- 3047 boron
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